Symmetric, explicit numerical integrator for molecular dynamics equations of motion with a generalized friction

@inproceedings{Fukuda2017SymmetricEN,
  title={Symmetric, explicit numerical integrator for molecular dynamics equations of motion with a generalized friction},
  author={Ikuo Fukuda},
  year={2017}
}
A general mathematical scheme to construct symmetric, explicit numerical integrators of Newtonian equations of motion endowed with a generalized friction is provided for molecular dynamics (MD) study. The exact integrations are done for all the decomposed vector fields, including the one that contains the friction term. On the basis of the symmetric composition scheme with the adjoint for the resulting maps, integrators with any local order of accuracy can be systematically constructed. Among… CONTINUE READING
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